CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02225 (2481)

Formula C₁₈H₃₆NO₆PS₂

MW 457.58

InChIKey WEXRBKRFCBLWEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.3661

PSA 151.76

MR 119.251

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.85881

PM7_Total_Energy_ev -5186.05348

PM7_Electronic_Energy_ev -46040.0441

PM7_Dipole_Debye 22.17649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.664

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 459.12

PM7_COSMO_Volue_cubic_ang 588.17

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 6.664

PM7_Energy_Gap_ev 5.231

PM7_Global_Hardness_ev 2.6155

PM7_Global_Softness_ev 0.3823360734085261

PM7_Chemical_Potential_ev -4.0485

PM7_Electronigativity_ev 4.0485

PM7_Back_Donation_Energy_ev -0.653875

PM7_Electrophilicity_ev 3.1333114605238004

OPENEYE_Name 2-[[(2~{R})-2,3-di(pentanoyloxy)propoxy]-sulfido-phosphinothioyl]oxyethyl-trimethyl-ammonium

SMILES C(=O)(CCCC)OCC(COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC

Canonical_SMILES CCCCC(=O)O[C@@H](CO[P@@](=S)(OCC[N+](C)(C)C)S)COC(=O)CCCC

InChI 1/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3

InChI_3D 1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/p+1/t16-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,10,11,12,13,8,9,14,15,16,17,18,1,2,19,20,21,22,24,25,23,26,27,28/E:(3,4,5)(27,28)/CRV:19+1,27-1/rA:64cCCCCCCCCCCCCCCCCCCN+OOOOOOPS-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8s10;s9s11;;s14;;;s16s17;s5s6s7s14;d1;d2;s1s16;s2s18;s15;s17;s24s25;s26;d26;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-1.634,2.366,0;-2,-3.4641,0;-1.634,6.366,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-1.634,3.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-1,-1.7321,0;-1.634,4.366,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,-3.134,0;1,0,0;-.7679,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-5.5,.866,0;-5.5,1.866,0;-6.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.134,6.366,0;-1.134,6.366,0;-1.634,6.866,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates DB02225

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02225.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02225.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02225.sdf

Formula	C₁₈H₃₆NO₆PS₂
MW	457.58
InChIKey	WEXRBKRFCBLWEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.3661
PSA	151.76
MR	119.251
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.85881
PM7_Total_Energy_ev	-5186.05348
PM7_Electronic_Energy_ev	-46040.0441
PM7_Dipole_Debye	22.17649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.664
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	459.12
PM7_COSMO_Volue_cubic_ang	588.17
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	6.664
PM7_Energy_Gap_ev	5.231
PM7_Global_Hardness_ev	2.6155
PM7_Global_Softness_ev	0.3823360734085261
PM7_Chemical_Potential_ev	-4.0485
PM7_Electronigativity_ev	4.0485
PM7_Back_Donation_Energy_ev	-0.653875
PM7_Electrophilicity_ev	3.1333114605238004
OPENEYE_Name	2-[[(2~{R})-2,3-di(pentanoyloxy)propoxy]-sulfido-phosphinothioyl]oxyethyl-trimethyl-ammonium
SMILES	C(=O)(CCCC)OCC(COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC
Canonical_SMILES	CCCCC(=O)O[C@@H](CO[P@@](=S)(OCC[N+](C)(C)C)S)COC(=O)CCCC
InChI	1/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3
InChI_3D	1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/p+1/t16-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,10,11,12,13,8,9,14,15,16,17,18,1,2,19,20,21,22,24,25,23,26,27,28/E:(3,4,5)(27,28)/CRV:19+1,27-1/rA:64cCCCCCCCCCCCCCCCCCCN+OOOOOOPS-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8s10;s9s11;;s14;;;s16s17;s5s6s7s14;d1;d2;s1s16;s2s18;s15;s17;s24s25;s26;d26;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-1.634,2.366,0;-2,-3.4641,0;-1.634,6.366,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-1.634,3.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-1,-1.7321,0;-1.634,4.366,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,-3.134,0;1,0,0;-.7679,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-5.5,.866,0;-5.5,1.866,0;-6.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.134,6.366,0;-1.134,6.366,0;-1.634,6.866,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	DB02225
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02225.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02225.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02225.sdf